ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate

C19H16BrFN2O3 — CID 2821667

IUPACethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C19H16BrFN2O3/c1-2-26-18(24)10-17-14-5-3-4-6-15(14)19(25)23(22-17)11-12-7-8-13(20)9-16(12)21/h3-9H,2,10-11H2,1H3
InChIKeyCQZZTFWSVOOPJL-UHFFFAOYSA-N
MW419.25 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate (PubChem CID 2821667) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
PubChem CID2821667
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Nameethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIInChI=1S/C19H16BrFN2O3/c1-2-26-18(24)10-17-14-5-3-4-6-15(14)19(25)23(22-17)11-12-7-8-13(20)9-16(12)21/h3-9H,2,10-11H2,1H3
InChIKeyCQZZTFWSVOOPJL-UHFFFAOYSA-N
XLogP3.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate (CID 2821667) is ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
The InChIKey is CQZZTFWSVOOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-2-26-18(24)10-17-14-5-3-4-6-15(14)19(25)23(22-17)11-12-7-8-13(20)9-16(12)21/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate has a molecular weight of 419.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 2821667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).